Current trends in materials design
Materials discovery and design efforts ideally involve a close coupling between materials prediction, synthesis, and characterization. We need to speed up and lower the cost in the discovery of materials able to adapt to the needs of a much more demanding technology. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities.[10] Amongst the numerous solutions that have been proposed for this challenge high-throughput experimental (HTE) methodologies,[11] stand out since they are able to establish quickly relationships between composition, structure and functional properties. Over the past 10 years,[12] HTE methodology has been adopted by material chemists in order to create large libraries of compounds allowing a rapid and systematic investigation of new materials. Success examples of this methodology include the search for materials for Li–batteries,[13] for hydrogen storage,[14]scintillators,[15]electrocatalysts,[16] 2D materials for electronics[17] or to accelerate the discovery of light-absorbing materials.[18] HTE methods are a powerful tool for exploring materials space and for screening materials without having to synthesize them first. Other solutions in the field of materials by design include: directed simulation,[19] pathway assembly[20] and inverse design.[21] All the methodologies address similar challenges using large data sets and aim to accelerate the discovery of new materials with targeted properties. In practice, the design of complex materials from the bottom up is very demanding computationally as the number of parameters increases with the complexity of the desired material. In molecular metal oxides the current understanding of self-assembly is limited to low nuclearity clusters, and the design of new systems is almost impossible at nuclearities greater than {M12}, due to a combinatorial explosion. Furthermore, unlike in fullerenes,[22] or gold clusters,[23] no topological principles that allow prediction have been found. In my previous research we have identified common motifs in many clusters synthesis and we have been able to manipulate them as a function of the pH, the template and the linker heteroatom to generate a promising cross-shaped nano-molecular structure.[24] This represents a game changer in POM chemistry since trapping reactive POM building blocks is the first step into generating libraries with the desired properties that will later assemble into the desired material.